Sidney Elmer wrote:
> Hi Filip,
>
> Thank you for that explanation. One question for you still, is the
> improper for the methyl group missing from the DMC parameters? I've added
> it for my work, but it would be nice to add it to the dmc.frcmod file in
> the contributed parameters database so others can benefit as well. Thanks.
>
> Sid
>
> Sid
>
Hi Sid,
many thanks for pointing this out, you are perfectly right - parameters
for the improper involving C7 were missing. We have updated the frcmod
file on the Contributed Parameters website (credits to Richard Bryce for
a fast update). Everything should be fine now.
Filip
------------------------------------------------------
Dr. Filip Lankas
Institute of Organic Chemistry and Biochemistry
Flemingovo nam. 2
166 10 Praha 6
Czech Republic
Phone: +420 - 220 410 319 Fax: +420 - 220 410 320
E-mail: filip.lankas.uochb.cas.cz
Web page:
www.uochb.cz/web/structure/430.html?do[loadData]=1&itemKey=en_40
Secretary: Helena Cerna, phone +420 - 220 410 321
helena.cerna.uochb.cas.cz
------------------------------------------------------
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 02 2014 - 02:30:03 PDT
